TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes

In this work, we report the TMtopo data set containing optimized geometries, quantum calculated properties, and quantum topological descriptors for 1110 first row TM complexes. Properties were computed at the TPSSh/Def2-TZVP level of theory and the quantum topological descriptors were collected under the framework of the Quantum Theory of Atoms in Molecules (QTAIM), including a systematic topological survey of the Laplacian of the electron density, ∇²ρ(r). This survey yielded novel insights on the proliferation of inner Valence Shell Charge Concentrations (iVSCCs, local minima of ∇²ρ(r)) in the metal center, suggesting that their number is determinant for the stabilization of the metal center in a more intense manner than their arrangement opposing each of the metal’s ligands (Inorg. Chem. 2016, 55, 3653). Pairwise representation of the collected properties revealed overall low correlation, although some structure could be perceived in the data (specially when considering the topological features of ∇ 2 ρ(r)). This suggests that the TMtopo data set could be usefully exploited in the data-driven discovery of new TM complexes with interesting properties for applications in as catalysis, opto-electronics and sustainable energy production and storage.